
 CHEMBL361430

 45 48  0  0  0  0  0  0  0  0999 V2000
    3.7841   -0.9930    0.1519 C   0  0  0  0  0
    2.3645   -0.3520    0.1180 C   0  0  0  0  0
    1.7087   -0.8973   -1.1662 C   0  0  0  0  0
    1.6569   -0.8734    1.3851 C   0  0  0  0  0
    2.4314    1.1968    0.1090 C   0  0  0  0  0
    3.6368    1.8895    0.1209 C   0  0  0  0  0
    3.4868    3.5790    0.1266 S   0  0  0  0  0
    1.7908    3.4847    0.1091 C   0  0  0  0  0
    1.3238    2.1653    0.0923 C   0  0  0  0  0
   -0.1407    1.9885    0.0631 C   0  0  0  0  0
   -0.6631    0.8143    0.0246 N   0  0  0  0  0
   -0.8040    3.1922    0.0782 N   0  0  0  0  0
   -2.2496    3.3288   -0.0469 C   0  0  0  0  0
   -2.5566    4.8245    0.1653 C   0  0  0  0  0
   -1.2273    5.5157    0.0944 C   0  0  0  0  0
   -0.9268    6.8177    0.0290 C   0  0  0  0  0
   -1.9462    7.8703    0.0457 C   0  0  0  0  0
   -2.3525    8.3702    1.2919 C   0  0  0  0  0
   -3.3262    9.3677    1.3755 C   0  0  0  0  0
   -3.9042    9.8764    0.2148 C   0  0  0  0  0
   -3.5101    9.3887   -1.0314 C   0  0  0  0  0
   -2.5353    8.3890   -1.1181 C   0  0  0  0  0
   -2.0552    7.7742   -2.8515 Br  0  0  0  0  0
   -0.2060    4.4361    0.0933 C   0  0  0  0  0
    1.0712    4.6456    0.1113 N   0  0  0  0  0
    4.3428   -0.6921    1.0461 H   0  0  0  0  0
    4.3749   -0.7131   -0.7285 H   0  0  0  0  0
    3.7245   -2.0883    0.1636 H   0  0  0  0  0
    2.2475   -0.5513   -2.0565 H   0  0  0  0  0
    0.6703   -0.5939   -1.2899 H   0  0  0  0  0
    1.7185   -1.9938   -1.1786 H   0  0  0  0  0
    2.1677   -0.5205    2.2894 H   0  0  0  0  0
    1.6542   -1.9694    1.4130 H   0  0  0  0  0
    0.6185   -0.5546    1.4669 H   0  0  0  0  0
    4.6383    1.4843    0.1310 H   0  0  0  0  0
   -1.6794    0.8695    0.0087 H   0  0  0  0  0
   -2.5712    3.0127   -1.0461 H   0  0  0  0  0
   -2.7795    2.7235    0.6969 H   0  0  0  0  0
   -3.0057    4.9748    1.1533 H   0  0  0  0  0
   -3.2580    5.1827   -0.5949 H   0  0  0  0  0
    0.1066    7.1536   -0.0291 H   0  0  0  0  0
   -1.9070    7.9875    2.2084 H   0  0  0  0  0
   -3.6292    9.7501    2.3474 H   0  0  0  0  0
   -4.6594   10.6561    0.2794 H   0  0  0  0  0
   -3.9662    9.7964   -1.9303 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 24  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 24 25  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL361430

>  <PubChem CID>
44391160

>  <Formula>
C20H20BrN3S

>  <Molecular Weight>
414.365000

>  <IUPAC Name>


>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C1=CSC2=C1C(=N)N3CCC(=CC4=CC=CC=C4Br)C3=N2

>  <Isomeric SMILES>
CC(C)(C)C1=CSC2=C1C(=N)N3CC/C(=C\C4=CC=CC=C4Br)/C3=N2

>  <InChI Std. ID>
InChI=1S/C20H20BrN3S/c1-20(2,3)14-11-25-19-16(14)17(22)24-9-8-13(18(24)23-19)10-12-6-4-5-7-15(12)21/h4-7,10-11,22H,8-9H2,1-3H3/b13-10+,22-17?

>  <InChI Key>
AUHVLVLVAOKAMR-GOPRIXMCSA-N

